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	hartrees
Energy at 0K	-193.878420
Energy at 298.15K	-193.886923
HF Energy	-193.878420
Nuclear repulsion energy	162.630226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3089	79.59
2	A'	3429	3087	8.22
3	A'	3362	3028	13.26
4	A'	3341	3008	6.68
5	A'	3330	2998	25.79
6	A'	3323	2992	12.75
7	A'	1840	1656	41.36
8	A'	1650	1486	4.27
9	A'	1612	1451	1.21
10	A'	1483	1335	1.71
11	A'	1447	1303	1.74
12	A'	1349	1215	3.84
13	A'	1308	1178	1.16
14	A'	1202	1083	2.21
15	A'	1112	1001	7.68
16	A'	1023	921	54.14
17	A'	892	803	3.99
18	A'	839	756	2.71
19	A'	479	431	2.10
20	A'	294	265	1.10
21	A"	3415	3075	0.02
22	A"	3318	2988	36.03
23	A"	1617	1456	4.83
24	A"	1318	1187	0.75
25	A"	1268	1142	0.16
26	A"	1234	1111	9.73
27	A"	1152	1037	1.29
28	A"	1092	983	91.75
29	A"	1024	922	15.31
30	A"	895	805	24.75
31	A"	745	670	5.24
32	A"	344	309	1.67
33	A"	118	106	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.288	0.000
C2	0.255	-1.049	0.000
C3	-0.394	-2.216	0.000
C4	0.255	1.442	0.757
C5	0.255	1.442	-0.757
H6	-1.464	0.261	0.000
H7	1.333	-1.051	0.000
H8	0.134	-3.151	0.000
H9	-1.468	-2.269	0.000
H10	-0.387	2.132	1.270
H11	1.180	1.251	1.267
H12	-0.387	2.132	-1.270
H13	1.180	1.251	-1.267

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4854	2.5037	1.5239	1.5239	1.0733	2.1835	3.4786	2.7749	2.2385	2.2366	2.2385	2.2366
C2	1.4854		1.3348	2.6038	2.6038	2.1619	1.0783	2.1047	2.1113	3.4848	2.7846	3.4848	2.7846
C3	2.5037	1.3348		3.7911	3.7911	2.6982	2.0834	1.0737	1.0753	4.5289	4.0129	4.5289	4.0129
C4	1.5239	2.6038	3.7911		1.5143	2.2188	2.8198	4.6561	4.1612	1.0727	1.0733	2.2351	2.2334
C5	1.5239	2.6038	3.7911	1.5143		2.2188	2.8198	4.6561	4.1612	2.2351	2.2334	1.0727	1.0733
H6	1.0733	2.1619	2.6982	2.2188	2.2188		3.0901	3.7676	2.5306	2.5041	3.0949	2.5041	3.0949
H7	2.1835	1.0783	2.0834	2.8198	2.8198	3.0901		2.4181	3.0549	3.8343	2.6324	3.8343	2.6324
H8	3.4786	2.1047	1.0737	4.6561	4.6561	3.7676	2.4181		1.8283	5.4577	4.6987	5.4577	4.6987
H9	2.7749	2.1113	1.0753	4.1612	4.1612	2.5306	3.0549	1.8283		4.7063	4.5841	4.7063	4.5841
H10	2.2385	3.4848	4.5289	1.0727	2.2351	2.5041	3.8343	5.4577	4.7063		1.7976	2.5391	3.1087
H11	2.2366	2.7846	4.0129	1.0733	2.2334	3.0949	2.6324	4.6987	4.5841	1.7976		3.1087	2.5333
H12	2.2385	3.4848	4.5289	2.2351	1.0727	2.5041	3.8343	5.4577	4.7063	2.5391	3.1087		1.7976
H13	2.2366	2.7846	4.0129	2.2334	1.0733	3.0949	2.6324	4.6987	4.5841	3.1087	2.5333	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.106	C1	C2	H7	115.883
C1	C4	C5	60.209	C1	C4	H10	118.056
C1	C4	H11	117.847	C1	C5	C4	60.209
C1	C5	H12	118.056	C1	C5	H13	117.847
C2	C1	C4	119.814	C2	C1	C5	119.814
C2	C1	H6	114.360	C2	C3	H8	121.449
C2	C3	H9	121.964	C3	C2	H7	119.011
C4	C1	H6	116.289	C4	C5	H12	118.533
C4	C5	H13	118.342	C5	C1	H6	116.289
C5	C4	H10	118.533	C5	C4	H11	118.342
H8	C3	H9	116.587	H10	C4	H11	113.790
H12	C5	H13	113.790

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.194
2	C	0.002
3	C	-0.527
4	C	-0.409
5	C	-0.409
6	H	0.197
7	H	0.171
8	H	0.187
9	H	0.181
10	H	0.208
11	H	0.193
12	H	0.208
13	H	0.193

	x	y	z	Total
	0.041	0.543	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	6.629	1.397	0.000
y	1.397	10.287	0.000
z	0.000	0.000	5.587

<r²>	135.610
(<r²>)^1/2	11.645

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)